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3-Thiophenecarboxylicacid, 5-methyl-

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Name

3-Thiophenecarboxylicacid, 5-methyl-

EINECS N/A
CAS No. 19156-50-4 Density 1.319 g/cm3
PSA 65.54000 LogP 1.75470
Solubility N/A Melting Point 131-132 °C
Formula C6H6O2S Boiling Point 274.7 °C at 760 mmHg
Molecular Weight 142.178 Flash Point 120 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 19156-50-4 (5-methylthiophene-3-carboxylic acid) Hazard Symbols Xi
Synonyms

2-Methyl-4-thiophenecarboxylicacid;5-Methylthiophene-3-carboxylic acid;

Article Data 2

3-Thiophenecarboxylicacid, 5-methyl- Specification

The 3-Thiophenecarboxylicacid, 5-methyl-, with the CAS registry number 19156-50-4, is also known as 5-Methyl-3-thiophenecarboxylic acid. This chemical's molecular formula is C6H6O2S and molecular weight is 142.1756. What's more, both its IUPAC name and systematic name are the same which is called 5-Methylthiophene-3-carboxylic acid. The classification code is Drug / Therapeutic Agent.

Physical properties about 3-Thiophenecarboxylicacid, 5-methyl- are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4ACD/BCF (pH 5.5): 1.11; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 54.54 Å2; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 36.39 cm3; (14)Molar Volume: 107.7 cm3; (15)Surface Tension: 52.6 dyne/cm; (16)Density: 1.319 g/cm3; (17)Flash Point: 120 °C; (18)Enthalpy of Vaporization: 54.2 kJ/mol; (19)Boiling Point: 274.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00258 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(sc1)C
(2) InChI: InChI=1/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
(3) InChIKey: VFORWJLUXKGLAH-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1300mg/kg (1300mg/kg)   Therapie. Vol. 26, Pg. 831, 1971.
 

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